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Molecule
Tubocurarine
CAS: 57-94-3 · C37H42Cl2N2O6
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 57-94-3
- Molecular Formula
- C37H42Cl2N2O6
- Molecular Mass
- 681.66 g/mol
Identifiers
CAS Registry Number
57-94-3
SMILES
COc1cc2c3cc1Oc1cc(ccc1O)C[C@@H]1c4c(cc(OC)c([O-])c4Oc4ccc(cc4)C[C@@H]3N(C)CC2)CC[N+]1(C)C.Cl.Cl
InChI Key
GXFZCDMWGMFGFL-KKXMJGKMSA-N
InChI
InChI=1S/C37H40N2O6.2ClH/c1-38-14-12-24-19-32(42-4)33-21-27(24)28(38)16-22-6-9-26(10-7-22)44-37-35-25(20-34(43-5)36(37)41)13-15-39(2,3)29(35)17-23-8-11-30(40)31(18-23)45-33;;/h6-11,18-21,28-29H,12-17H2,1-5H3,(H-,40,41);2*1H/t28-,29+;;/m0../s1
Names and Synonyms
- Tubocurarine Synonym
- 13H-4,6:21,24-Dietheno-8,12-metheno-1H-pyrido[3′,2′:14,15][1,11]dioxacycloeicosino[2,3,4-ij]isoquinolinium, 2,3,13a,14,15,16,25,25a-octahydro-9,19-dihydroxy-18,29-dimethoxy-1,14,14-trimethyl-, chloride, hydrochloride (1:1:1), (13aR,25aS)- Synonym
- Tubocurarine, chloride, hydrochloride, (+)- Synonym
- Tubocuraranium, 7′,12′-dihydroxy-6,6′-dimethoxy-2,2′,2′-trimethyl-, chloride, hydrochloride Synonym
- 13H-4,6:21,24-Dietheno-8,12-metheno-1H-pyrido[3′,2′:14,15][1,11]dioxacycloeicosino[2,3,4-ij]isoquinolinium, 2,3,13a,14,15,16,25,25a-octahydro-9,19-dihydroxy-18,29-dimethoxy-1,14,14-trimethyl-, chloride, hydrochloride, (13aR,25aS)- Synonym
- 13H-4,6:21,24-Dietheno-8,12-metheno-1H-pyrido[3′,2′:14,15][1,11]dioxacycloeicosino[2,3,4-ij]isoquinoline, tubocuraranium deriv. Synonym
- Amerizol Synonym
- d-Paracurarine chloride Synonym
- Tubarine Synonym
- (+)-Tubocurarine chloride Synonym
- d-Tubocurarine chloride Synonym
- d-Tubocurarine dichloride Synonym
- Delacurarine Synonym
- Tubadil Synonym
- Tubocurarine chloride Synonym
- Dextrotubocurarine chloride Synonym
- d-Tubocurarine hydrochloride Synonym
- Tubocurarine hydrochloride Synonym
- (+)-Tubocurarine hydrochloride Synonym
- Tubocurarine Synonym
- Intocostrine T Synonym
- Amelizol Synonym
- (+)-Tubocurarine dichloride Synonym
- d-Tubocurarine Synonym
- D-Tubocurarine Synonym
- 13H-4,6:21,24-Dietheno-8,12-metheno-1H-pyrido[3′,2′:14,15][1,11]dioxacycloeicosino[2,3,4-ij]isoquinolinium, 2,3,13a,14,15,16,25,25a-octahydro-9,19-dihydroxy-18,29-dimethoxy-1,14,14-trimethyl-, chloride, hydrochloride, [13aR-(13aR*,25aS*)]- Synonym
- d-(+)-Tubocurarine chloride Synonym
- Curarin HAF Synonym
- Introcostrin Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 681.66 g/mol | CAS Common Chemistry |
| 681.6569999999999 g/mol | RDKit | |
| 681.657 g/mol | RDKit | |
| 681.651 g/mol | chempirical lib | |
| Canonical SMILES | [Cl-].Cl.OC1=CC=C2C=C1OC=3C=C4C(=CC3OC)CCN(C)C4CC5=CC=C(OC=6C(O)=C(OC)C=C7C6C(C2)[N+](C)(C)CC7)C=C5 | CAS Common Chemistry |
| InChI | InChI=1S/C37H40N2O6.2ClH/c1-38-14-12-24-19-32(42-4)33-21-27(24)28(38)16-22-6-9-26(10-7-22)44-37-35-25(20-34(43-5)36(37)41)13-15-39(2,3)29(35)17-23-8-11-30(40)31(18-23)45-33;;/h6-11,18-21,28-29H,12-17H2,1-5H3,(H-,40,41);2*1H/t28-,29+;;/m0../s1 | CAS Common Chemistry |
| InChI Key | InChIKey=GXFZCDMWGMFGFL-KKXMJGKMSA-N | CAS Common Chemistry |
| Melting Point | 270 °C (decomp) | CAS Common Chemistry |
| Name | Tubocurarine | CAS Common Chemistry |
| Heavy Atom Count | 47 | RDKit |
| Hydrogen Bond Acceptors | 7 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 4 | RDKit |
| Topological Polar Surface Area | 83.45 Ų | RDKit |
| 81.39 Ų | chempirical lib | |
| LogP | 6.912600000000008 | RDKit |
| 6.9126 | RDKit | |
| Molar Refractivity | 184.53019999999952 cm³/mol | RDKit |
| Ring Count | 8 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.3514 | RDKit |
| 0.35 | chempirical lib | |
| Exact Mass | 680.241992424 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
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200 ppm
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| Shift (ppm) | DEPT | Assignment |
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Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
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MW = 681.66 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C37H42Cl2N2O6.
